Ab initio conformational analysis of ethylene glycol and 1,3-propanediol

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.1K citations

Parallel Calculations, Engineering, Detailed Speecup Results +18

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

Péter Pulay, Géza Fogarasi, Frank Pang et al. · Journal of the American Chemical Society · 1979 · 2.1K citations

Engineering, Chemical Analysis, Altmetric Attention Score +17

The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

Géza Fogarasi, Xuefeng Zhou, Patterson W. Taylor et al. · Journal of the American Chemical Society · 1992 · 943 citations

Engineering, Altmetric Attention Score, Bibliometrics +22

Gauche effect. Stereochemical consequences of adjacent electron pairs and polar bonds

Saul Wolfe · Accounts of Chemical Research · 1972 · 783 citations

Adjacent Electron Pairs, Altmetrics, Charge Excitations +14

Molecular orbital theory of the electronic structure of organic compounds. XVII. Internal rotation in 1,2-disubstituted ethanes

Leo Radom, William A. Lathan, Warren J. Hehre et al. · Journal of the American Chemical Society · 1973 · 236 citations

Organic Compounds, Engineering, Natural Sciences +12